3-[4-(2,4-dichlorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid

C22H17Cl2NO4 — CID 23802301

IUPAC3-[4-(2,4-dichlorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid
SMILESO=C1CCCC2=C1C(c1ccc(Cl)cc1Cl)CC(=O)N2c1cccc(C(=O)O)c1
InChIInChI=1S/C22H17Cl2NO4/c23-13-7-8-15(17(24)10-13)16-11-20(27)25(18-5-2-6-19(26)21(16)18)14-4-1-3-12(9-14)22(28)29/h1,3-4,7-10,16H,2,5-6,11H2,(H,28,29)
InChIKeyUJZHTCONLQTFQD-UHFFFAOYSA-N
MW430.29 g/mol
LogP5.22
Rot. Bonds3

About 3-[4-(2,4-dichlorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid

3-[4-(2,4-dichlorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid (PubChem CID 23802301) has the molecular formula C22H17Cl2NO4 and a molecular weight of 430.29 g/mol. Its IUPAC name is 3-[4-(2,4-dichlorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-(2,4-dichlorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid
PubChem CID23802301
Molecular FormulaC22H17Cl2NO4
Molecular Weight430.29 g/mol
Exact Mass429.05
IUPAC Name3-[4-(2,4-dichlorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid
SMILESO=C1CCCC2=C1C(c1ccc(Cl)cc1Cl)CC(=O)N2c1cccc(C(=O)O)c1
InChIInChI=1S/C22H17Cl2NO4/c23-13-7-8-15(17(24)10-13)16-11-20(27)25(18-5-2-6-19(26)21(16)18)14-4-1-3-12(9-14)22(28)29/h1,3-4,7-10,16H,2,5-6,11H2,(H,28,29)
InChIKeyUJZHTCONLQTFQD-UHFFFAOYSA-N
XLogP5.22
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.29
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[4-(2,4-dichlorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,4-dichlorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid?
The IUPAC name of 3-[4-(2,4-dichlorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid (CID 23802301) is 3-[4-(2,4-dichlorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid.
What is the SMILES notation for 3-[4-(2,4-dichlorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid?
The canonical SMILES for 3-[4-(2,4-dichlorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid is O=C1CCCC2=C1C(c1ccc(Cl)cc1Cl)CC(=O)N2c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[4-(2,4-dichlorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid?
The InChIKey is UJZHTCONLQTFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2NO4/c23-13-7-8-15(17(24)10-13)16-11-20(27)25(18-5-2-6-19(26)21(16)18)14-4-1-3-12(9-14)22(28)29/h1,3-4,7-10,16H,2,5-6,11H2,(H,28,29).
What are the key properties of 3-[4-(2,4-dichlorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid?
3-[4-(2,4-dichlorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid has a molecular weight of 430.29 g/mol, XLogP of 5.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,4-dichlorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid is sourced from PubChem (CID 23802301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).